8-methyl-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 618808
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(ccc2)C)N(Cc1cnccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2C)c1cncnc1)Cc1cccnc1)C
• InChI: InChI=1S/C24H23N5O/c1-16(2)29(14-18-7-5-9-25-11-18)24(30)21-10-22(19-12-26-15-27-13-19)28-23-17(3)6-4-8-20(21)23/h4-13,15-16H,14H2,1-3H3
• InChIKey: NYOCIHYZIAAOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-8-methyl-N-(pyridin-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-8-methyl-N-(pyridin-3-ylmethyl)-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2597728
• LogD (pH = 7.4): 3.3310535
• Log P: 3.3320632
• 摩尔折射率: 116.9439 cm^3
• 极化性: 46.83249 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.06
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5